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(3R,4R,4aS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one

HCID 178782886
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Basic information

CAS
66471-76-9
Standard SMILES
C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC(=O)[C@]1(C)O
InChIKey
WZVREYXKNGNMNA-YDQQKVATSA-N
Molecular formula
C20H34O4
Average molar mass
338.5 g/mol

Overview

Villenatriolone has been reported in Sideritis chamaedryfolia with data available.

Names & identifiers

Preferred name
(3R,4R,4aS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
IUPAC
(3R,4R,4aS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
English name
(3R)-3,4,4a,5,6,7,8,8aβ-Octahydro-3α-hydroxy-8α-hydroxymethyl-4α-[(E)-5-hydroxy-3-methyl-3-pentenyl]-3,4aα,8-trimethylnaphthalen-2(1H)-one
Molecular formula
C20H34O4
Molecular weight
338.48

Names & synonyms

Villenatriolone(3R)-3,4,4a,5,6,7,8,8aβ-Octahydro-3α-hydroxy-8α-hydroxymethyl-4α-[(E)-5-hydroxy-3-methyl-3-pentenyl]-3,4aα,8-trimethylnaphthalen-2(1H)-one2(1H)-Naphthalenone, octahydro-3-hydroxy-8-(hydroxymethyl)-4-(5-hydroxy-3-methyl-3-pentenyl)-3,4a,8-trimethyl-, [3R-[3α,4α(E),4aα,8α,8aβ]]- (9CI)

Database identifiers

CAS
66471-76-9
Nikkaji
J20.188J

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
77.8 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
24
Formal charge
0
Complexity
514

Physicochemical properties

Boiling point
486.087 · 486.087±25.00 °C(Press: 760.00 Torr)(predicted)
Density
1.069 · 1.069±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
13.038 · 13.038±0.70(predicted)

Related reactions

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